4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid

C11H6F2N2O3 — CID 116520126

IUPAC4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(c1ccc(F)c(F)c1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H6F2N2O3/c12-6-2-1-5(3-7(6)13)10(16)8-9(11(17)18)15-4-14-8/h1-4H,(H,14,15)(H,17,18)
InChIKeyGEOXWEFFEXKLAN-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.62
Rot. Bonds3

About 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid

4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 116520126) has the molecular formula C11H6F2N2O3 and a molecular weight of 252.18 g/mol. Its IUPAC name is 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
PubChem CID116520126
Molecular FormulaC11H6F2N2O3
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Name4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(c1ccc(F)c(F)c1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H6F2N2O3/c12-6-2-1-5(3-7(6)13)10(16)8-9(11(17)18)15-4-14-8/h1-4H,(H,14,15)(H,17,18)
InChIKeyGEOXWEFFEXKLAN-UHFFFAOYSA-N
XLogP1.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520138
4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520175
4-(2,5-dichlorobenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520170
4-(1-methyl-2-oxo-3H-indole-5-carbonyl)-1H-imidazole-5-carboxylic acid
CID 116520148
4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid
CID 106877093
(3,4-difluorophenyl)-(1H-imidazol-2-yl)methanone
CID 112731511
4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 959629
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
4-(dimethylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 21117607
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
(3,4-difluorophenyl)-(4-iodophenyl)methanone
CID 24723141
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid (CID 116520126) is 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid is O=C(c1ccc(F)c(F)c1)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is GEOXWEFFEXKLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O3/c12-6-2-1-5(3-7(6)13)10(16)8-9(11(17)18)15-4-14-8/h1-4H,(H,14,15)(H,17,18).
What are the key properties of 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid?
4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 252.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116520126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).